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Cs(Ac2Os)4

Alexandria ALEX

Alex-ID: agm097519620 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs(Ac2Os)4
Alex-ID
agm097519620
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
711.47
ų
Cell a
10.6892
Å
Cell b
8.7670
Å
Cell c
8.7668
Å
α angle
120.00
°
β angle
90.06
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ac2Os)4
Cs
1.00 · 7.7%
Ac
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
0.1126
eV/atom
Corrected total energy
-77.1795
eV
Raw total energy
-77.1795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Ac3Os Cs Os

Computed at

2025-06-13 11:42:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097519620).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097519620
data_agm097519620
_cell_length_a     10.68917
_cell_length_b     8.76698
_cell_length_c     8.76681
_cell_angle_alpha  120.00249
_cell_angle_beta   90.05974
_cell_angle_gamma  89.95781
_cell_volume       711.46752
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50015 0.00258 0.99792 1.00000
  Ac1 Ac 0.85885 0.83209 0.66481 1.00000
  Ac2 Ac 0.85836 0.83233 0.16754 1.00000
  Ac3 Ac 0.85474 0.33319 0.66666 1.00000
  Ac4 Ac 0.85887 0.33507 0.16777 1.00000
  Ac5 Ac 0.14156 0.66453 0.83285 1.00000
  Ac6 Ac 0.14500 0.66642 0.33365 1.00000
  Ac7 Ac 0.14100 0.16745 0.83262 1.00000
  Ac8 Ac 0.14154 0.16720 0.33553 1.00000
  Os1 Os 0.00018 0.99973 0.00021 1.00000
  Os2 Os 0.99977 0.99978 0.50004 1.00000
  Os3 Os 0.99979 0.49993 0.00016 1.00000
  Os4 Os 0.00019 0.49971 0.50025 1.00000
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